bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene

C52H62N4Ni — CID 139127963

IUPACbis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene
SMILESCc1ccccc1.Cc1ccccc1.[H]/N=C1\C=CC=C\C1=C\[N-]c1c(C(C)C)cccc1C(C)C.[H]/N=C1\C=CC=C\C1=C\[N-]c1c(C(C)C)cccc1C(C)C.[Ni+2]
InChIInChI=1S/2C19H23N2.2C7H8.Ni/c2*1-13(2)16-9-7-10-17(14(3)4)19(16)21-12-15-8-5-6-11-18(15)20;2*1-7-5-3-2-4-6-7;/h2*5-14,20H,1-4H3;2*2-6H,1H3;/q2*-1;;;+2/b2*15-12-,20-18+;;;
InChIKeyZZZNMMIKMVDYGC-SGBPEPHLSA-N
MW801.79 g/mol
LogP15.92
Rot. Bonds8

About bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene

bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene (PubChem CID 139127963) has the molecular formula C52H62N4Ni and a molecular weight of 801.79 g/mol. Its IUPAC name is bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene.

Molecular Properties

Compound Namebis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene
PubChem CID139127963
Molecular FormulaC52H62N4Ni
Molecular Weight801.79 g/mol
Exact Mass800.43
IUPAC Namebis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene
SMILESCc1ccccc1.Cc1ccccc1.[H]/N=C1\C=CC=C\C1=C\[N-]c1c(C(C)C)cccc1C(C)C.[H]/N=C1\C=CC=C\C1=C\[N-]c1c(C(C)C)cccc1C(C)C.[Ni+2]
InChIInChI=1S/2C19H23N2.2C7H8.Ni/c2*1-13(2)16-9-7-10-17(14(3)4)19(16)21-12-15-8-5-6-11-18(15)20;2*1-7-5-3-2-4-6-7;/h2*5-14,20H,1-4H3;2*2-6H,1H3;/q2*-1;;;+2/b2*15-12-,20-18+;;;
InChIKeyZZZNMMIKMVDYGC-SGBPEPHLSA-N
XLogP15.92
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.79
LogP ≤ 515.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene?
The IUPAC name of bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene (CID 139127963) is bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene.
What is the SMILES notation for bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene?
The canonical SMILES for bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene is Cc1ccccc1.Cc1ccccc1.[H]/N=C1\C=CC=C\C1=C\[N-]c1c(C(C)C)cccc1C(C)C.[H]/N=C1\C=CC=C\C1=C\[N-]c1c(C(C)C)cccc1C(C)C.[Ni+2].
What is the InChIKey of bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene?
The InChIKey is ZZZNMMIKMVDYGC-SGBPEPHLSA-N. The full InChI is InChI=1S/2C19H23N2.2C7H8.Ni/c2*1-13(2)16-9-7-10-17(14(3)4)19(16)21-12-15-8-5-6-11-18(15)20;2*1-7-5-3-2-4-6-7;/h2*5-14,20H,1-4H3;2*2-6H,1H3;/q2*-1;;;+2/b2*15-12-,20-18+;;;.
What are the key properties of bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene?
bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene has a molecular weight of 801.79 g/mol, XLogP of 15.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2,6-di(propan-2-yl)phenyl]-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]azanide);nickel(2+);toluene is sourced from PubChem (CID 139127963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).